Compound information
- Natural Products
- ZC1820607
- Molecular Formula
- C20H19FN4O2
- Molecular Weight
- 366.149204068 g/mol
- Structure
-
- IUPAC Name
- N-[2-(4-fluorophenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
- InChI
- InChI=1S/C20H19FN4O2/c21-17-8-6-14(7-9-17)10-11-22-20(26)25-12-16(13-25)19-23-18(24-27-19)15-4-2-1-3-5-15/h1-9,16H,10-13H2,(H,22,26)
- InChI Key
- LPBKKJVIVLKIHR-UHFFFAOYSA-N
- SMILES
- O=C(NCCc1ccc(F)cc1)N1CC(c2nc(-c3ccccc3)no2)C1
- Source
- ZINC000913853752
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.26 Å2 | LogP | 3.358 |
| LogS | -3.757 | LogD | 3.529 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.016 |
| HIA | 0.974 | F20 % | 0.993 |
| F30 % | 0.121 | Caco-2 | -4.38 |
| MDCK | -4.892 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.75 | PPB | 95.609 |
| VD | 2.571 | Fu | 2.011 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.812 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.428 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.983 | CYP2C19 substrate | 0.705 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.975 |
| CYP2C9 substrate | 0.637 | CYP2D6 inhibitor | 0.448 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.231 |
| CYP3A4 inhibitor | 0.312 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.146 | CL | 6.815 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.891 | Hepatotoxicity | 0.906 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.164 |
| FDAMDD | 0.533 | Skin Sensitization | 0.597 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.901 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.697 | IGC50 | 3.421 |
| LC50FM | -2.105 | LC50DM | -1.992 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.306 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.628 | NR-Aromatase | 0.037 |
| NR-ER | 0.602 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.46 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.613 | SR-HSE | 0.121 |
| SR-MMP | 0.019 | SR-p53 | 0.081 |
Similar covalent drugs
No similar covalent drugs found for this compound.